Development of high-performance two-dimensional anode materials is the key to rechargeable battery applications. Based on the first principles, the structure and electronic properties of SiP₃ monolayer, blue phosphorus and silicene are researched systematically. SiP₃ monolayer has high cohesive energy, excellent molecular dynamics, mechanical and thermal stability. The metal properties of SiP₃ monolayer ensure that the battery maintains excellent electrical conductivity. Remarkably, the specific capacities of Li, Na and K-ion battery are as high as 2658.4, 1993.8 and 1107.8 mAh/g, respectively, far higher than those of pristine BlueP, while the changes of lattice parameters are only 8.32, 3.21 and 4.81 %, respectively. In addition, the existence of phosphorus atom six membered ring accelerates the diffusion of Li, Na and K-ions, and their diffusion barriers are 0.11, 0.06 and 0.03 eV, respectively. The low diffusion barrier and average open circuit voltage of SiP₃ monolayer ensure fast charge and discharge and long service life in practical applications. These findings indicate that SiP₃ monolayer is suitable to be used as high-performance anode material for Li, Na and K-ion batteries.

高性能二维负极材料的开发是可充电电池应用的关键。基于第一性原理，系统地研究了SiP ₃单层、蓝磷和硅烯的结构和电子性质。 SiP ₃单层具有高内聚能、优异的分子动力学、机械和热稳定性。 SiP ₃的金属特性单层确保电池保持优异的导电性。值得注意的是，Li、Na和K离子电池的比容量分别高达2658.4、1993.8和1107.8 mAh/g，远高于原始BlueP，而晶格参数变化仅为8.32、3.21和4.81 ％， 分别。此外，磷原子六元环的存在加速了Li、Na和K离子的扩散，它们的扩散势垒分别为0.11、0.06和0.03 eV。_{SiP 3}单层的低扩散势垒和平均开路电压保证了实际应用中的快速充放电和长使用寿命。这些发现表明 SiP ₃ 单层适合用作锂、钠和钾离子电池的高性能负极材料。